MMsINC Database Search


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MMsINC code: MMs00099788

Type: Neutral
Formula: C₁₀H₁₃N₃O

SMILES:

O=C(N1CCNCC1)c1cccnc1

InChI:

InChI=1/C10H13N3O/c14-10(9-2-1-3-12-8-9)13-6-4-11-5-7-13/h1-3,8,11H,4-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7312 kcal/mol

Physical Properties
Molecular Weight: 191.234 g/mol	logS: -0.08266	SlogP: 0.127	Reactive groups: 0

Topological Properties
Globularity: 0.121858	Sterimol/B1: 2.6254	Sterimol/B2: 3.59779	Sterimol/B3: 3.84018
Sterimol/B4: 4.44556	Sterimol/L: 11.9871

Surface and Volume Properties
Accessible surface: 381.296	Positive charged surface: 294.833	Negative charged surface: 86.4633	Volume: 188.375
Hydrophobic surface: 303.538	Hydrophilic surface: 77.758

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

MMs00099789
ASINEX-ZINC00251609