MMsINC Database Search


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MMsINC code: MMs02257149

Type: Neutral
Formula: C₁₁H₁₃N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=N\N(C)C

InChI:

InChI=1/C11H13N3/c1-14(2)13-8-9-7-12-11-6-4-3-5-10(9)11/h3-8,12H,1-2H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7446 kcal/mol

Physical Properties
Molecular Weight: 187.246 g/mol	logS: -1.54853	SlogP: 2.0634	Reactive groups: 0

Topological Properties
Globularity: 0.0127277	Sterimol/B1: 2.38394	Sterimol/B2: 2.51411	Sterimol/B3: 3.92064
Sterimol/B4: 5.51454	Sterimol/L: 12.53

Surface and Volume Properties
Accessible surface: 412.853	Positive charged surface: 291.652	Negative charged surface: 115.335	Volume: 197.625
Hydrophobic surface: 343.813	Hydrophilic surface: 69.04

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