MMsINC Database Search


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MMsINC code: MMs01747409

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

O=C1N(CCc2ccccc2)C(=O)N=C2Nc3cc(N)ccc3N=C12

InChI:

InChI=1/C18H15N5O2/c19-12-6-7-13-14(10-12)21-16-15(20-13)17(24)23(18(25)22-16)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,19H2,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8994 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -4.49516	SlogP: 2.37017	Reactive groups: 0

Topological Properties
Globularity: 0.0113728	Sterimol/B1: 2.60837	Sterimol/B2: 2.91884	Sterimol/B3: 3.79806
Sterimol/B4: 5.04066	Sterimol/L: 19.2995

Surface and Volume Properties
Accessible surface: 563.885	Positive charged surface: 329.489	Negative charged surface: 234.395	Volume: 303.625
Hydrophobic surface: 364.934	Hydrophilic surface: 198.951

Pharmacophoric Properties
Hydrogen bond donors: 2	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.