MMsINC Database Search


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MMsINC code: MMs00838069

Type: Neutral
Formula: C₁₄H₁₅N₅O

SMILES:

O=C1NC(=Nc2ncn(c12)Cc1ccccc1)N(C)C

InChI:

InChI=1/C14H15N5O/c1-18(2)14-16-12-11(13(20)17-14)19(9-15-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.38659 kcal/mol

Physical Properties
Molecular Weight: 269.308 g/mol	logS: -2.65699	SlogP: 1.4903	Reactive groups: 0

Topological Properties
Globularity: 0.0883302	Sterimol/B1: 2.45926	Sterimol/B2: 4.16055	Sterimol/B3: 4.85723
Sterimol/B4: 5.35059	Sterimol/L: 14.3111

Surface and Volume Properties
Accessible surface: 485.604	Positive charged surface: 357.556	Negative charged surface: 128.048	Volume: 257.875
Hydrophobic surface: 377.764	Hydrophilic surface: 107.84

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.