MMsINC Database Search


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MMsINC code: MMs01529653

Type: Neutral
Formula: C₁₂H₁₆N₄

SMILES:

n1c2n(cc1CN1CCNCC1)C=CC=C2

InChI:

InChI=1/C12H16N4/c1-2-6-16-10-11(14-12(16)3-1)9-15-7-4-13-5-8-15/h1-3,6,10,13H,4-5,7-9H2


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3721 kcal/mol

Physical Properties
Molecular Weight: 216.288 g/mol	logS: -0.55587	SlogP: 1.0522	Reactive groups: 0

Topological Properties
Globularity: 0.10757	Sterimol/B1: 2.27743	Sterimol/B2: 3.39184	Sterimol/B3: 4.41394
Sterimol/B4: 4.58529	Sterimol/L: 13.6698

Surface and Volume Properties
Accessible surface: 445.696	Positive charged surface: 329.245	Negative charged surface: 116.451	Volume: 219.25
Hydrophobic surface: 377.662	Hydrophilic surface: 68.034

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

MMs01529654
ENAMINE-ZINC03888572