MMsINC Database Search


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MMsINC code: MMs02236097

Type: Neutral
Formula: C₉H₁₃N₄+

SMILES:

[NH2+]=C(N(\N=C\c1ccccc1)C)N

InChI:

InChI=1/C9H12N4/c1-13(9(10)11)12-7-8-5-3-2-4-6-8/h2-7H,1H3,(H3,10,11)/p+1/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.83784 kcal/mol

Physical Properties
Molecular Weight: 177.231 g/mol	logS: -1.78784	SlogP: -0.9739	Reactive groups: 0

Topological Properties
Globularity: 0.0583882	Sterimol/B1: 2.53422	Sterimol/B2: 3.24547	Sterimol/B3: 3.35229
Sterimol/B4: 4.4435	Sterimol/L: 13.2093

Surface and Volume Properties
Accessible surface: 407.464	Positive charged surface: 294.671	Negative charged surface: 112.793	Volume: 185.5
Hydrophobic surface: 270.068	Hydrophilic surface: 137.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02236098
NCID-ZINC01577941