MMsINC Database Search


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MMsINC code: MMs02904299

Type: Neutral
Formula: C₁₀H₁₅N₃O

SMILES:

O=C(NCc1ccncc1)NCCC

InChI:

InChI=1/C10H15N3O/c1-2-5-12-10(14)13-8-9-3-6-11-7-4-9/h3-4,6-7H,2,5,8H2,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.8521 kcal/mol

Physical Properties
Molecular Weight: 193.25 g/mol	logS: -0.64307	SlogP: 1.5572	Reactive groups: 1

Topological Properties
Globularity: 0.0634994	Sterimol/B1: 2.63634	Sterimol/B2: 3.61761	Sterimol/B3: 3.62783
Sterimol/B4: 3.92706	Sterimol/L: 14.9081

Surface and Volume Properties
Accessible surface: 439.512	Positive charged surface: 337.558	Negative charged surface: 101.954	Volume: 202.125
Hydrophobic surface: 325.521	Hydrophilic surface: 113.991

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.