MMsINC Database Search


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MMsINC code: MMs02255708

Type: Neutral
Formula: C₉H₁₄N₃+

SMILES:

[NH2+]1CCN(CC1)c1cccnc1

InChI:

InChI=1/C9H13N3/c1-2-9(8-11-3-1)12-6-4-10-5-7-12/h1-3,8,10H,4-7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5848 kcal/mol

Physical Properties
Molecular Weight: 164.232 g/mol	logS: 0.05446	SlogP: -0.535	Reactive groups: 0

Topological Properties
Globularity: 0.0943335	Sterimol/B1: 2.65917	Sterimol/B2: 2.84029	Sterimol/B3: 3.77585
Sterimol/B4: 4.65247	Sterimol/L: 11.5853

Surface and Volume Properties
Accessible surface: 368.798	Positive charged surface: 316.569	Negative charged surface: 52.2288	Volume: 175.125
Hydrophobic surface: 281.311	Hydrophilic surface: 87.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

MMs02255709
NCID-ZINC01602963