MMsINC Database Search


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MMsINC code: MMs02954738

Type: Neutral
Formula: C₁₄H₁₅N₅O

SMILES:

OC(CNc1ncnc2n(ncc12)-c1ccccc1)C

InChI:

InChI=1/C14H15N5O/c1-10(20)7-15-13-12-8-18-19(14(12)17-9-16-13)11-5-3-2-4-6-11/h2-6,8-10,20H,7H2,1H3,(H,15,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0768 kcal/mol

Physical Properties
Molecular Weight: 269.308 g/mol	logS: -3.28522	SlogP: 1.6082	Reactive groups: 0

Topological Properties
Globularity: 0.0214224	Sterimol/B1: 2.55451	Sterimol/B2: 3.12031	Sterimol/B3: 4.28802
Sterimol/B4: 4.42791	Sterimol/L: 17.3332

Surface and Volume Properties
Accessible surface: 512.147	Positive charged surface: 349.336	Negative charged surface: 157.156	Volume: 256.875
Hydrophobic surface: 363.06	Hydrophilic surface: 149.087

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.