MMsINC Database Search


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MMsINC code: MMs00079552

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C)CC(=O)N(C)C

InChI:

InChI=1/C13H15N3O2/c1-9-10-6-4-5-7-11(10)13(18)16(14-9)8-12(17)15(2)3/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5719 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.1594	SlogP: 0.9546	Reactive groups: 0

Topological Properties
Globularity: 0.0816282	Sterimol/B1: 2.16452	Sterimol/B2: 3.26731	Sterimol/B3: 3.80933
Sterimol/B4: 7.44297	Sterimol/L: 14.1047

Surface and Volume Properties
Accessible surface: 472.116	Positive charged surface: 331.979	Negative charged surface: 140.137	Volume: 238.5
Hydrophobic surface: 392.616	Hydrophilic surface: 79.5

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.