MMsINC Database Search


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MMsINC code: MMs02738389

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O1CCN(CC1)c1ncnc(c1)-c1ccccc1

InChI:

InChI=1/C14H15N3O/c1-2-4-12(5-3-1)13-10-14(16-11-15-13)17-6-8-18-9-7-17/h1-5,10-11H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0097 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -3.21307	SlogP: 1.9802	Reactive groups: 0

Topological Properties
Globularity: 0.0276467	Sterimol/B1: 2.90422	Sterimol/B2: 3.24241	Sterimol/B3: 3.31963
Sterimol/B4: 6.2792	Sterimol/L: 14.6518

Surface and Volume Properties
Accessible surface: 467.337	Positive charged surface: 333.891	Negative charged surface: 127.911	Volume: 238.375
Hydrophobic surface: 383.155	Hydrophilic surface: 84.182

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: no related molecules available.