MMsINC Database Search


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MMsINC code: MMs00052953

Type: Neutral
Formula: C₉H₁₆N₄

SMILES:

n1ccn(c1)CCN1CCNCC1

InChI:

InChI=1/C9H16N4/c1-4-12(5-2-10-1)7-8-13-6-3-11-9-13/h3,6,9-10H,1-2,4-5,7-8H2


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1191 kcal/mol

Physical Properties
Molecular Weight: 180.255 g/mol	logS: 0.30322	SlogP: 0.0547	Reactive groups: 0

Topological Properties
Globularity: 0.0764923	Sterimol/B1: 3.10748	Sterimol/B2: 3.12326	Sterimol/B3: 3.30884
Sterimol/B4: 4.16275	Sterimol/L: 13.1786

Surface and Volume Properties
Accessible surface: 402.557	Positive charged surface: 354.812	Negative charged surface: 47.7452	Volume: 188.5
Hydrophobic surface: 330.888	Hydrophilic surface: 71.669

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

MMs00052954
APOLLO-ZINC02529846