MMsINC Database Search


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MMsINC code: MMs01440030

Type: Neutral
Formula: C₁₄H₁₅N₅O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)CC(n1ccnc1)C

InChI:

InChI=1/C14H15N5O/c1-10(19-7-6-15-9-19)8-13(20)18-14-16-11-4-2-3-5-12(11)17-14/h2-7,9-10H,8H2,1H3,(H2,16,17,18,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1971 kcal/mol

Physical Properties
Molecular Weight: 269.308 g/mol	logS: -3.11011	SlogP: 2.4447	Reactive groups: 0

Topological Properties
Globularity: 0.0372496	Sterimol/B1: 2.3724	Sterimol/B2: 2.57615	Sterimol/B3: 4.72263
Sterimol/B4: 5.15228	Sterimol/L: 17.5139

Surface and Volume Properties
Accessible surface: 505.465	Positive charged surface: 337.979	Negative charged surface: 167.485	Volume: 258
Hydrophobic surface: 358.196	Hydrophilic surface: 147.269

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.