MMsINC Database Search


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MMsINC code: MMs02357340

Type: Neutral
Formula: C₁₄H₁₉N₅O

SMILES:

O(CCCC)c1nc(nc(n1)N(C)C)-c1ccncc1

InChI:

InChI=1/C14H19N5O/c1-4-5-10-20-14-17-12(11-6-8-15-9-7-11)16-13(18-14)19(2)3/h6-9H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.5601 kcal/mol

Physical Properties
Molecular Weight: 273.34 g/mol	logS: -4.10319	SlogP: 2.1785	Reactive groups: 0

Topological Properties
Globularity: 0.0184592	Sterimol/B1: 2.51059	Sterimol/B2: 2.51382	Sterimol/B3: 5.4897
Sterimol/B4: 7.14344	Sterimol/L: 15.0875

Surface and Volume Properties
Accessible surface: 554.296	Positive charged surface: 449.586	Negative charged surface: 99.014	Volume: 278.125
Hydrophobic surface: 459.857	Hydrophilic surface: 94.439

Pharmacophoric Properties
Hydrogen bond donors: 0	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.