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MMsINC code: MMs02231325

Type: Neutral
Formula: C₁₂H₁₄N₃+

SMILES:

[NH2+]=C(NCc1cc2c(cc1)cccc2)N

InChI:

InChI=1/C12H13N3/c13-12(14)15-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H4,13,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-37.1464 kcal/mol

Physical Properties
Molecular Weight: 200.265 g/mol	logS: -3.53247	SlogP: 0.2696	Reactive groups: 0

Topological Properties
Globularity: 0.069201	Sterimol/B1: 3.24819	Sterimol/B2: 3.60681	Sterimol/B3: 4.03306
Sterimol/B4: 4.32559	Sterimol/L: 14.1356

Surface and Volume Properties
Accessible surface: 424.346	Positive charged surface: 286.422	Negative charged surface: 130.213	Volume: 209.25
Hydrophobic surface: 272.244	Hydrophilic surface: 152.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02231326
NCID-ZINC01571130