MMsINC Database Search


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MMsINC code: MMs02320777

Type: Neutral
Formula: C₁₁H₁₇N₅

SMILES:

n1ccn(c1)CCN(CCn1ccnc1)C

InChI:

InChI=1/C11H17N5/c1-14(6-8-15-4-2-12-10-15)7-9-16-5-3-13-11-16/h2-5,10-11H,6-9H2,1H3


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3632 kcal/mol

Physical Properties
Molecular Weight: 219.292 g/mol	logS: -0.07357	SlogP: 1.2444	Reactive groups: 0

Topological Properties
Globularity: 0.0668934	Sterimol/B1: 1.969	Sterimol/B2: 2.86874	Sterimol/B3: 3.58053
Sterimol/B4: 5.70132	Sterimol/L: 15.2508

Surface and Volume Properties
Accessible surface: 468.99	Positive charged surface: 392.062	Negative charged surface: 76.9272	Volume: 230.25
Hydrophobic surface: 392.062	Hydrophilic surface: 76.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02320778
NCID-ZINC01688183