MMsINC Database Search


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MMsINC code: MMs01942901

Type: Neutral
Formula: C₁₄H₁₅N₅O

SMILES:

OCCNc1ncnc2n(ncc12)Cc1ccccc1

InChI:

InChI=1/C14H15N5O/c20-7-6-15-13-12-8-18-19(14(12)17-10-16-13)9-11-4-2-1-3-5-11/h1-5,8,10,20H,6-7,9H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0365 kcal/mol

Physical Properties
Molecular Weight: 269.308 g/mol	logS: -2.90205	SlogP: 1.5452	Reactive groups: 0

Topological Properties
Globularity: 0.100376	Sterimol/B1: 2.36992	Sterimol/B2: 3.6348	Sterimol/B3: 5.24511
Sterimol/B4: 5.7232	Sterimol/L: 15.1312

Surface and Volume Properties
Accessible surface: 514.71	Positive charged surface: 379.286	Negative charged surface: 130.062	Volume: 259.5
Hydrophobic surface: 371.662	Hydrophilic surface: 143.048

Pharmacophoric Properties
Hydrogen bond donors: 2	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.