MMsINC Database Search


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MMsINC code: MMs00652231

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)NCc1cccnc1)C=CC=C2

InChI:

InChI=1/C18H15N5O2/c1-22-14(17(24)20-11-12-5-4-7-19-10-12)9-13-16(22)21-15-6-2-3-8-23(15)18(13)25/h2-10H,11H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2594 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -2.46999	SlogP: 2.545	Reactive groups: 0

Topological Properties
Globularity: 0.0283848	Sterimol/B1: 1.969	Sterimol/B2: 3.37779	Sterimol/B3: 3.84171
Sterimol/B4: 7.93132	Sterimol/L: 17.9395

Surface and Volume Properties
Accessible surface: 575.462	Positive charged surface: 362.875	Negative charged surface: 212.587	Volume: 308.375
Hydrophobic surface: 459.399	Hydrophilic surface: 116.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.