MMsINC Database Search


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MMsINC code: MMs02993658

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(N(Cc1ccncc1)CC)c1cccnc1

InChI:

InChI=1/C14H15N3O/c1-2-17(11-12-5-8-15-9-6-12)14(18)13-4-3-7-16-10-13/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9021 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -1.00385	SlogP: 2.4053	Reactive groups: 0

Topological Properties
Globularity: 0.113899	Sterimol/B1: 2.18788	Sterimol/B2: 3.35378	Sterimol/B3: 3.99486
Sterimol/B4: 7.0783	Sterimol/L: 13.1869

Surface and Volume Properties
Accessible surface: 449.118	Positive charged surface: 332.872	Negative charged surface: 116.245	Volume: 242.25
Hydrophobic surface: 369.682	Hydrophilic surface: 79.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.