MMsINC Database Search


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MMsINC code: MMs02818264

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

O(C)c1ccc(OC)cc1C1Cc2c3c(nc(nc3N)N)ncc2C1

InChI:

InChI=1/C18H19N5O2/c1-24-11-3-4-14(25-2)12(7-11)9-5-10-8-21-17-15(13(10)6-9)16(19)22-18(20)23-17/h3-4,7-9H,5-6H2,1-2H3,(H4,19,20,21,22,23)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2288 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -4.80514	SlogP: 2.08874	Reactive groups: 0

Topological Properties
Globularity: 0.129913	Sterimol/B1: 2.56879	Sterimol/B2: 4.4023	Sterimol/B3: 5.34536
Sterimol/B4: 9.21301	Sterimol/L: 16.1108

Surface and Volume Properties
Accessible surface: 576.125	Positive charged surface: 448.564	Negative charged surface: 122.307	Volume: 311.375
Hydrophobic surface: 369.171	Hydrophilic surface: 206.954

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.