MMsINC Database Search


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MMsINC code: MMs03105973

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C1N(c2nc(ncc2N=C1c1ccccc1)NCC)C1CC1

InChI:

InChI=1/C17H17N5O/c1-2-18-17-19-10-13-15(21-17)22(12-8-9-12)16(23)14(20-13)11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1718 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -4.34527	SlogP: 2.5382	Reactive groups: 0

Topological Properties
Globularity: 0.0237473	Sterimol/B1: 2.8164	Sterimol/B2: 3.00258	Sterimol/B3: 4.13729
Sterimol/B4: 6.64006	Sterimol/L: 17.4634

Surface and Volume Properties
Accessible surface: 565.761	Positive charged surface: 394.26	Negative charged surface: 171.5	Volume: 295.875
Hydrophobic surface: 418.1	Hydrophilic surface: 147.661

Pharmacophoric Properties
Hydrogen bond donors: 1	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.