MMsINC Database Search


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MMsINC code: MMs02162601

Type: Neutral
Formula: C₁₀H₁₃N₃

SMILES:

n12c(nc(C)c1CNC)C=CC=C2

InChI:

InChI=1/C10H13N3/c1-8-9(7-11-2)13-6-4-3-5-10(13)12-8/h3-6,11H,7H2,1-2H3


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2509 kcal/mol

Physical Properties
Molecular Weight: 175.235 g/mol	logS: -0.82253	SlogP: 1.67482	Reactive groups: 0

Topological Properties
Globularity: 0.0580734	Sterimol/B1: 2.46107	Sterimol/B2: 2.67447	Sterimol/B3: 2.84629
Sterimol/B4: 6.89939	Sterimol/L: 11.7969

Surface and Volume Properties
Accessible surface: 392.458	Positive charged surface: 269.374	Negative charged surface: 123.083	Volume: 183.75
Hydrophobic surface: 345.88	Hydrophilic surface: 46.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02162603
MAYBRIDGE-ZINC04262688