MMsINC Database Search


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MMsINC code: MMs00703018

Type: Neutral
Formula: C₁₄H₁₅N₅O₂

SMILES:

O=C1NC(=Nc2ncn(c12)Cc1ccccc1)NCCO

InChI:

InChI=1/C14H15N5O2/c20-7-6-15-14-17-12-11(13(21)18-14)19(9-16-12)8-10-4-2-1-3-5-10/h1-5,9,20H,6-8H2,(H2,15,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.31286 kcal/mol

Physical Properties
Molecular Weight: 285.307 g/mol	logS: -2.56044	SlogP: 0.5106	Reactive groups: 0

Topological Properties
Globularity: 0.0734145	Sterimol/B1: 2.32074	Sterimol/B2: 3.0301	Sterimol/B3: 4.90338
Sterimol/B4: 6.4266	Sterimol/L: 15.9069

Surface and Volume Properties
Accessible surface: 512.389	Positive charged surface: 357.313	Negative charged surface: 155.076	Volume: 263.5
Hydrophobic surface: 318.763	Hydrophilic surface: 193.626

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.