MMsINC Database Search


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MMsINC code: MMs00834825

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

O(C(=O)C=1C(n2ncnc2NC=1C)c1c2c([nH]c1)cccc2)C(C)C

InChI:

InChI=1/C18H19N5O2/c1-10(2)25-17(24)15-11(3)22-18-20-9-21-23(18)16(15)13-8-19-14-7-5-4-6-12(13)14/h4-10,16,19H,1-3H3,(H,20,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2923 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -4.13314	SlogP: 3.0954	Reactive groups: 0

Topological Properties
Globularity: 0.217393	Sterimol/B1: 4.01431	Sterimol/B2: 4.2165	Sterimol/B3: 4.54172
Sterimol/B4: 8.31083	Sterimol/L: 12.532

Surface and Volume Properties
Accessible surface: 559.438	Positive charged surface: 355.889	Negative charged surface: 202.088	Volume: 316.5
Hydrophobic surface: 351.562	Hydrophilic surface: 207.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.