MMsINC Database Search


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MMsINC code: MMs02954739

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.017 kcal/mol

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

Topological Properties
Globularity: 0.0239095	Sterimol/B1: 2.47473	Sterimol/B2: 3.50463	Sterimol/B3: 4.27739
Sterimol/B4: 4.55323	Sterimol/L: 17.3358

Surface and Volume Properties
Accessible surface: 517.174	Positive charged surface: 350.15	Negative charged surface: 160.773	Volume: 257.625
Hydrophobic surface: 370.425	Hydrophilic surface: 146.749

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.