MMsINC Database Search


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MMsINC code: MMs00056858

Type: Neutral
Formula: C₉H₁₃N₃

SMILES:

n1cc(ccc1)C1NCCNC1

InChI:

InChI=1/C9H13N3/c1-2-8(6-10-3-1)9-7-11-4-5-12-9/h1-3,6,9,11-12H,4-5,7H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6246 kcal/mol

Physical Properties
Molecular Weight: 163.224 g/mol	logS: 0.21698	SlogP: 0.411	Reactive groups: 0

Topological Properties
Globularity: 0.141824	Sterimol/B1: 2.73525	Sterimol/B2: 3.11032	Sterimol/B3: 3.54341
Sterimol/B4: 3.84183	Sterimol/L: 11.8708

Surface and Volume Properties
Accessible surface: 362.047	Positive charged surface: 300.381	Negative charged surface: 61.6663	Volume: 169.625
Hydrophobic surface: 292.988	Hydrophilic surface: 69.059

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00056860
APOLLO-ZINC04203788