MMsINC Database Search


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MMsINC code: MMs00260714

Type: Neutral
Formula: C₁₀H₁₃N₃

SMILES:

[nH]1c2c(nc1CCCN)cccc2

InChI:

InChI=1/C10H13N3/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7,11H2,(H,12,13)


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7022 kcal/mol

Physical Properties
Molecular Weight: 175.235 g/mol	logS: -1.56456	SlogP: 1.45417	Reactive groups: 0

Topological Properties
Globularity: 0.0445955	Sterimol/B1: 2.58142	Sterimol/B2: 3.42949	Sterimol/B3: 3.66943
Sterimol/B4: 4.28011	Sterimol/L: 13.8077

Surface and Volume Properties
Accessible surface: 408.144	Positive charged surface: 289.395	Negative charged surface: 118.748	Volume: 182.75
Hydrophobic surface: 296.815	Hydrophilic surface: 111.329

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00260716
ASINEX-ZINC02025639