MMsINC Database Search


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MMsINC code: MMs00196800

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

o1c2cc(C)c(cc2nc1-c1ccc(NC(=O)c2nc[nH]n2)cc1)C

InChI:

InChI=1/C18H15N5O2/c1-10-7-14-15(8-11(10)2)25-18(22-14)12-3-5-13(6-4-12)21-17(24)16-19-9-20-23-16/h3-9H,1-2H3,(H,21,24)(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.695 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -6.0487	SlogP: 3.48204	Reactive groups: 0

Topological Properties
Globularity: 0.00591422	Sterimol/B1: 2.46836	Sterimol/B2: 2.51781	Sterimol/B3: 2.76916
Sterimol/B4: 5.73921	Sterimol/L: 20.3686

Surface and Volume Properties
Accessible surface: 592.362	Positive charged surface: 366.342	Negative charged surface: 226.02	Volume: 307.5
Hydrophobic surface: 420.086	Hydrophilic surface: 172.276

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.