MMsINC Database Search


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MMsINC code: MMs00480073

Type: Neutral
Formula: C₉H₁₅N₃

SMILES:

n1cc(ccc1)C(N)CCCN

InChI:

InChI=1/C9H15N3/c10-5-1-4-9(11)8-3-2-6-12-7-8/h2-3,6-7,9H,1,4-5,10-11H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7804 kcal/mol

Physical Properties
Molecular Weight: 165.24 g/mol	logS: 0.11344	SlogP: 0.9158	Reactive groups: 0

Topological Properties
Globularity: 0.0987448	Sterimol/B1: 2.29384	Sterimol/B2: 3.02248	Sterimol/B3: 3.241
Sterimol/B4: 4.86412	Sterimol/L: 13.1859

Surface and Volume Properties
Accessible surface: 386.691	Positive charged surface: 299.424	Negative charged surface: 87.2669	Volume: 178.25
Hydrophobic surface: 257.518	Hydrophilic surface: 129.173

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

MMs00480074
AURORAFEINCHEMIE-ZINC06732092