MMsINC Database Search


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MMsINC code: MMs02334285

Type: Neutral
Formula: C₁₂H₁₈N₆

SMILES:

[nH]1ccnc1CN1CCN(CC1)Cc1[nH]ccn1

InChI:

InChI=1/C12H18N6/c1-2-14-11(13-1)9-17-5-7-18(8-6-17)10-12-15-3-4-16-12/h1-4H,5-10H2,(H,13,14)(H,15,16)


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4785 kcal/mol

Physical Properties
Molecular Weight: 246.318 g/mol	logS: 0.05696	SlogP: 0.9834	Reactive groups: 0

Topological Properties
Globularity: 0.0732492	Sterimol/B1: 2.7763	Sterimol/B2: 3.36956	Sterimol/B3: 4.12517
Sterimol/B4: 5.82017	Sterimol/L: 14.7586

Surface and Volume Properties
Accessible surface: 490.924	Positive charged surface: 407.478	Negative charged surface: 83.4463	Volume: 240.25
Hydrophobic surface: 346.379	Hydrophilic surface: 144.545

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02334287
NCID-ZINC01705808