MMsINC Database Search


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MMsINC code: MMs01834885

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCCn1ccnc1

InChI:

InChI=1/C16H15N5O/c22-16-15-14(12-4-1-2-5-13(12)19-15)18-11-21(16)8-3-7-20-9-6-17-10-20/h1-2,4-6,9-11,19H,3,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2585 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -2.9189	SlogP: 2.8367	Reactive groups: 0

Topological Properties
Globularity: 0.0707317	Sterimol/B1: 2.97852	Sterimol/B2: 3.29697	Sterimol/B3: 4.54443
Sterimol/B4: 4.82643	Sterimol/L: 16.9936

Surface and Volume Properties
Accessible surface: 543.857	Positive charged surface: 362.601	Negative charged surface: 175.412	Volume: 278.375
Hydrophobic surface: 405.913	Hydrophilic surface: 137.944

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: no related molecules available.